[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

C14H23ClN2O4S2 — CID 120766071

IUPAC[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCS(=O)(=O)CCS(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C14H22N2O4S2.ClH/c1-21(17,18)7-8-22(19,20)16-10-13(9-15)14(11-16)12-5-3-2-4-6-12;/h2-6,13-14H,7-11,15H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyKDSUDGFLQVJSEP-DFQHDRSWSA-N
MW382.94 g/mol
LogP0.46
Rot. Bonds6

About [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride

[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120766071) has the molecular formula C14H23ClN2O4S2 and a molecular weight of 382.94 g/mol. Its IUPAC name is [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120766071
Molecular FormulaC14H23ClN2O4S2
Molecular Weight382.94 g/mol
Exact Mass382.08
IUPAC Name[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCS(=O)(=O)CCS(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C14H22N2O4S2.ClH/c1-21(17,18)7-8-22(19,20)16-10-13(9-15)14(11-16)12-5-3-2-4-6-12;/h2-6,13-14H,7-11,15H2,1H3;1H/t13-,14+;/m1./s1
InChIKeyKDSUDGFLQVJSEP-DFQHDRSWSA-N
XLogP0.46
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.94
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
CID 120765764
[(3R,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765936
[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120876832
[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766286
(3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride
CID 120766217
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766211
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-1-(2-fluoro-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765783
[(3R,4R)-1-(4-methylsulfanylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765739
[(3R,4R)-1-(1-methylpyrazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765647

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120766071) is [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is CS(=O)(=O)CCS(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is KDSUDGFLQVJSEP-DFQHDRSWSA-N. The full InChI is InChI=1S/C14H22N2O4S2.ClH/c1-21(17,18)7-8-22(19,20)16-10-13(9-15)14(11-16)12-5-3-2-4-6-12;/h2-6,13-14H,7-11,15H2,1H3;1H/t13-,14+;/m1./s1.
What are the key properties of [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride?
[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 382.94 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120766071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).